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MMsINC code: MMs01058928

Type: Ionized
Formula: C₂₃H₂₄N₅O+

SMILES:

O=C(NCC[NH+](C)C)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1

InChI:

InChI=1/C23H23N5O/c1-27(2)16-15-25-23(29)18-10-12-19(13-11-18)28-21(17-7-4-3-5-8-17)26-20-9-6-14-24-22(20)28/h3-14H,15-16H2,1-2H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.904 kcal/mol

Physical Properties
Molecular Weight: 386.479 g/mol	logS: -6.20666	SlogP: 1.9618	Reactive groups: 0

Topological Properties
Globularity: 0.0468412	Sterimol/B1: 2.35596	Sterimol/B2: 4.92676	Sterimol/B3: 6.52086
Sterimol/B4: 6.8376	Sterimol/L: 19.1468

Surface and Volume Properties
Accessible surface: 696.769	Positive charged surface: 494.839	Negative charged surface: 201.93	Volume: 388.875
Hydrophobic surface: 567.777	Hydrophilic surface: 128.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01058927
CHEMDIV-ZINC06900738